resumo
In this study, we employed density functional theory calculations to investigate the adsorption behavior of alpha and beta isomers of d-glucopyranose, d-galactopyranose, d-fructopyranose, and d-mannopyranose on the Ti2CO2 MXene surface, in order to understand the potential of this material for sensing sugars. The adsorption process was found to occur via strong noncovalent interactions, primarily through hydrogen bonding and with the hexoses oriented parallel to the surface. The calculated adsorption energies vary between -0.78 (alpha-d-fructopyranose) and -1.00 eV (beta-d-glucopyranose). Importantly, while the charge transfer was found to be negligible, the work function of the material was found to change by up to 0.3 eV in the case of the compound that adsorbs most strongly, beta-d-glucopyranose, while less important changes were found for the other studied hexoses. We also explored the influence of defects in the MXene structure on the adsorption of beta-d-glucopyranose and observed that oxygen or titanium vacancies enhance the adsorption strength. These findings indicate that the Ti2CO2 MXene is a promising candidate for selective glucopyranose sensing, which can be interesting for glucose detection applications.
palavras-chave
CELLOBIOSE; EFFICIENT; GLUCOSE; FORMS
categoria
Chemistry; Science & Technology - Other Topics; Materials Science
autores
Gouveia, JD; Gomes, JRB
nossos autores
José Daniel Lago da Silva Neves Gouveia
Investigador Auxiliar
José R. B. Gomes
Investigador PrincipalProjectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
MXenes catalysts for the water gas shift reaction (ForTheShift)
agradecimentos
This work was developed within the scope of the Projects CICECO-Aveiro Institute of Materials, with refs UIDB/50011/2020, UIDP/50011/2020 and LA/P/0006/2020, and ForTheShift, with ref 2022.02949.PTDC, financed by National funds through the FCT/MEC (PIDDAC). We are also thankful to FCT I.P. for the computational resources granted in the framework of project ref. 2022.15802.CPCA.A2 by the FCT/CPCA/2022/01 Call for Advanced Computing Projects. J.D.G. thanks the Portuguese Foundation for Science and Technology (FCT) through the grants with refs. 2022.00719.CEECIND and 2023.06511.CEECIND, in the scope of the Individual Calls to Scientific Employment Stimulusy5th and 6th Editions. This work is dedicated to Prof. Francesc Illas and Prof. Gianfranco Pacchioni on the occasion of their 70th birthdays, to whom the authors warmly wish a sweet retirement filled with health and happiness.